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Reduced density matrix of the general nature and the natural orbital


) S. x '() port (.' r,) j it with ( Expand the availability coefficient compared to 86 one by one F (Y) = S. ・(),[link widoczny dla zalogowanych],(. 1) = currency r (1,) G (1,[link widoczny dla zalogowanych],,) S ,[link widoczny dla zalogowanych],()(,[link widoczny dla zalogowanych],,\. (1,[link widoczny dla zalogowanych],) G (',) S 。().()= 0i, if F. Lang, {'l (a' (・ ty)> I '(¨) taking into account the antisymmetry of the operator = Σv, P is considered idempotent Hermlte Fu. But also for the antisymmetric wave function Yeah A = ・ be on behalf of the eight (11) where. was r = j (,{'( X) rl \Application schwartz inequality. available., r {≤ (l) (, (X) rl \<Ar~q()rcIj(y)lr()r:\-',-', 3 ', were due to.. r: \) type, the integral value of O. Therefore, no contribution to the sum. In the face does not involve the replacement before the q particles. due 【l2) where S a (x) r () a l 'and Sri ・, ( y) Pr (y) A v. so the contribution is (Ⅳ a) a number of elements of permutation groups. So (12), as the rain hit ≤ ?, a p a () ≤ Music (3) If many-particle wave function is expressed as sfater TV-style group of line units. Liu i = tl ... one track will be in every S | ater-line Journal style now. q <~ N / 2 and is odd in the proof from the above r ( qI = I <West () a, '(y) I) J when rf.) = Nklo, = time. reached cq) and carbazole' maximum. At this point the inner product of two state vectors in the direction of must be the same. when the only difference between them is a constant c. So a c () r (r) ', the force of a ...' = a - all set up. so = cr (.) r, ( ... bury, (.) Sr (x) r ・ () ... r ,。(.) ... 1. .... K where x = x.xt.x, i.. a-c. so. hit in the natural orbital Each Slater determinant is ... (4) only if the pI of the natural orbital expansion pairs. Stater determinant can be expressed with a single. No cut. I shall be expressed as p posed by the natural orbital Slater determinant linear combination. If you can line with a Rocky-style to Slater said. so should ... = 8 # 2'-hit that is, all natural track to be present in each determinant. From the above equation are:. because of ( 7), like () and thus a () This type is only set up in the mouth = 1 so you can get the conclusion ● ■ tDavld.son.E.R the Covent. Zhui Lo Kam shame translation. quantum chemistry in the reduced density matrix . Huan: Imperial snapped out of Mu. * A .. s waiting for Jim to teach celebration. Quantum worry about school. North Springs: series of well-being of boxing out the dip. Issr. (lutetium series of training are more) TheGeneralNaturesoftheReducedDensityMatrixandtheNatural0bitalXaZonorongTianZhlyueZhaZhengheABSTRACTThegeneralnaturesofthearbitra, ryorderreduceddensitymatrixandtherelevantnaturalorbitalhavebeenresearched.KeyWords; quantumchemistry. reduceddensitymatrices, naturalorbita1.89

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